C2H6O10P3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NTPH
FormulaC2H6O10P3
IUPAC InChI Key
QPGWLKQGHLHETJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C2H9O10P3/c1-2-10-14(6,7)12-15(8,9)11-13(3,4)5/h2H2,1H3,(H,6,7)(H,8,9)(H2,3,4,5)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O
Number of atoms21
Net Charge-3
Forcefieldmultiple
Molecule ID102
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time3 days, 0:00:00 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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